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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 22:40:17 UTC

Update Date

2021-09-23 22:40:18 UTC

HMDB ID

HMDB0303021

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Verbascotetrose

Description

Verbascotetrose is a member of the class of compounds known as oligosaccharides. Oligosaccharides are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Verbascotetrose is soluble (in water) and a very weakly acidic compound (based on its pKa). Verbascotetrose can be found in cocoa bean, which makes verbascotetrose a potential biomarker for the consumption of this food product.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv0541 02241223332D          

 45 48  0  0  0  0            999 V2000
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   -6.2688   -0.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 44 45  1  0  0  0  0
M  END

HMDB0303021
     RDKit          3D
Verbascotetrose
 87 90  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv0541 02241223332D          

 45 48  0  0  0  0            999 V2000
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   -2.6122   -0.9138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -0.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7833   -0.8270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0444   -1.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3058   -0.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0444    0.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2614    0.2176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6539    1.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6122   -0.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3112   -1.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0952   -1.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3564   -1.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1820   -0.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3988   -0.1300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9604    0.9138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4379    0.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6539    0.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1403   -1.2620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7498   -0.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6204   -1.1751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0979    0.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4884    0.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7920    0.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5308    1.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
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 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 28  1  0  0  0  0
 22 23  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 36  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 39  1  0  0  0  0
 33 34  1  0  0  0  0
 33 44  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 43  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303021

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OCC2OC(OCC3OC(OCC4OC(O)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H42O21/c25-1-5-9(26)14(31)18(35)22(43-5)40-3-7-11(28)16(33)20(37)24(45-7)41-4-8-12(29)15(32)19(36)23(44-8)39-2-6-10(27)13(30)17(34)21(38)42-6/h5-38H,1-4H2

> <INCHI_KEY>
DFKPJBWUFOESDV-UHFFFAOYSA-N

> <FORMULA>
C24H42O21

> <MOLECULAR_WEIGHT>
666.5777

> <EXACT_MASS>
666.221858406

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
62.83811772320166

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol

> <ALOGPS_LOGP>
-2.73

> <JCHEM_LOGP>
-8.245046155

> <ALOGPS_LOGS>
-0.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.866344592795102

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.192686037297033

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786130721304886

> <JCHEM_POLAR_SURFACE_AREA>
347.83000000000004

> <JCHEM_REFRACTIVITY>
133.16329999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.92e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303021
     RDKit          3D
Verbascotetrose
 87 90  0  0  0  0  0  0  0  0999 V2000
    9.4656    1.4982    1.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0863    1.5564    1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6797    1.4422   -0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
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 45 87  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0     -12.677  -1.218   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -11.702  -0.082   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -10.564  -1.218   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -6.663  -2.518   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.176  -1.380   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.663   0.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -8.127   0.568   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0     -10.890   2.357   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0     -12.027   1.219   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -13.491   1.706   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -13.978   3.169   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0     -16.091   1.056   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0     -14.628   0.568   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -14.141  -0.892   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -14.628  -2.031   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0     -16.091  -1.218   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -4.876  -1.706   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.737  -0.568   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.462  -1.544   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.950  -2.681   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.437  -1.544   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.950   0.080   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.488   0.406   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -3.087   1.869   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.063   0.732   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.526   1.219   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.014   2.681   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       3.901  -1.868   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.876  -0.730   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.914  -2.518   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      11.378  -3.169   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.865  -2.031   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.540  -0.568   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.078  -0.243   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       5.526   1.706   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.551   0.568   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.087   1.056   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.601   2.519   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      13.329  -2.356   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      14.466  -1.380   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      16.091  -2.194   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      15.116   1.219   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      13.978   0.080   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.678   0.568   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      12.191   1.869   0.000  0.00  0.00           O+0
CONECT    1    2   14                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   17                                                  
CONECT    6    5    7   26                                                  
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    2    8   10                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10                                                            
CONECT   12   13                                                            
CONECT   13   10   12   14                                                  
CONECT   14    1   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17    5   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   28                                                  
CONECT   22   21   23   37                                                  
CONECT   23   22                                                            
CONECT   24   25                                                            
CONECT   25   18   24   26                                                  
CONECT   26    6   25   27                                                  
CONECT   27   26                                                            
CONECT   28   21   29                                                       
CONECT   29   28   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   39                                                  
CONECT   33   32   34   44                                                  
CONECT   34   33                                                            
CONECT   35   36                                                            
CONECT   36   29   35   37                                                  
CONECT   37   22   36   38                                                  
CONECT   38   37                                                            
CONECT   39   32   40                                                       
CONECT   40   39   41   43                                                  
CONECT   41   40                                                            
CONECT   42   43                                                            
CONECT   43   40   42   44                                                  
CONECT   44   33   43   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

COMPND    HMDB0303021
HETATM    1  O1  UNL     1       9.466   1.498   1.269  1.00  0.00           O  
HETATM    2  C1  UNL     1       8.086   1.556   1.105  1.00  0.00           C  
HETATM    3  C2  UNL     1       7.680   1.442  -0.360  1.00  0.00           C  
HETATM    4  O2  UNL     1       6.294   1.513  -0.388  1.00  0.00           O  
HETATM    5  C3  UNL     1       5.713   0.269  -0.632  1.00  0.00           C  
HETATM    6  O3  UNL     1       4.365   0.251  -0.351  1.00  0.00           O  
HETATM    7  C4  UNL     1       4.071  -0.577   0.702  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.591  -0.597   1.013  1.00  0.00           C  
HETATM    9  O4  UNL     1       1.823  -1.032  -0.036  1.00  0.00           O  
HETATM   10  C6  UNL     1       0.870  -1.979   0.284  1.00  0.00           C  
HETATM   11  O5  UNL     1      -0.012  -1.514   1.218  1.00  0.00           O  
HETATM   12  C7  UNL     1      -1.329  -1.449   0.857  1.00  0.00           C  
HETATM   13  C8  UNL     1      -1.650  -0.556  -0.296  1.00  0.00           C  
HETATM   14  O6  UNL     1      -2.964  -0.518  -0.665  1.00  0.00           O  
HETATM   15  C9  UNL     1      -3.774  -0.081   0.349  1.00  0.00           C  
HETATM   16  O7  UNL     1      -5.113   0.026  -0.045  1.00  0.00           O  
HETATM   17  C10 UNL     1      -5.930  -0.837   0.649  1.00  0.00           C  
HETATM   18  C11 UNL     1      -7.377  -0.804   0.270  1.00  0.00           C  
HETATM   19  O8  UNL     1      -7.598  -1.112  -1.067  1.00  0.00           O  
HETATM   20  C12 UNL     1      -7.299  -0.106  -1.944  1.00  0.00           C  
HETATM   21  O9  UNL     1      -7.815  -0.493  -3.203  1.00  0.00           O  
HETATM   22  C13 UNL     1      -7.942   1.219  -1.610  1.00  0.00           C  
HETATM   23  O10 UNL     1      -8.730   1.706  -2.653  1.00  0.00           O  
HETATM   24  C14 UNL     1      -8.786   1.161  -0.376  1.00  0.00           C  
HETATM   25  O11 UNL     1      -9.085   2.469   0.004  1.00  0.00           O  
HETATM   26  C15 UNL     1      -8.133   0.394   0.754  1.00  0.00           C  
HETATM   27  O12 UNL     1      -7.283   1.189   1.504  1.00  0.00           O  
HETATM   28  C16 UNL     1      -3.356   1.252   0.918  1.00  0.00           C  
HETATM   29  O13 UNL     1      -4.394   2.151   1.079  1.00  0.00           O  
HETATM   30  C17 UNL     1      -2.256   1.826   0.048  1.00  0.00           C  
HETATM   31  O14 UNL     1      -2.679   2.022  -1.259  1.00  0.00           O  
HETATM   32  C18 UNL     1      -1.112   0.840   0.045  1.00  0.00           C  
HETATM   33  O15 UNL     1      -0.113   1.239  -0.846  1.00  0.00           O  
HETATM   34  C19 UNL     1       1.625  -3.213   0.747  1.00  0.00           C  
HETATM   35  O16 UNL     1       2.561  -3.512  -0.242  1.00  0.00           O  
HETATM   36  C20 UNL     1       2.381  -2.885   2.006  1.00  0.00           C  
HETATM   37  O17 UNL     1       3.725  -3.307   1.918  1.00  0.00           O  
HETATM   38  C21 UNL     1       2.421  -1.403   2.280  1.00  0.00           C  
HETATM   39  O18 UNL     1       3.555  -1.173   3.092  1.00  0.00           O  
HETATM   40  C22 UNL     1       6.052  -0.261  -1.993  1.00  0.00           C  
HETATM   41  O19 UNL     1       5.586   0.557  -3.018  1.00  0.00           O  
HETATM   42  C23 UNL     1       7.542  -0.390  -2.095  1.00  0.00           C  
HETATM   43  O20 UNL     1       7.989   0.217  -3.268  1.00  0.00           O  
HETATM   44  C24 UNL     1       8.207   0.132  -0.873  1.00  0.00           C  
HETATM   45  O21 UNL     1       9.563   0.365  -1.209  1.00  0.00           O  
HETATM   46  H1  UNL     1       9.941   2.227   0.829  1.00  0.00           H  
HETATM   47  H2  UNL     1       7.660   0.706   1.702  1.00  0.00           H  
HETATM   48  H3  UNL     1       7.692   2.472   1.579  1.00  0.00           H  
HETATM   49  H4  UNL     1       8.185   2.264  -0.897  1.00  0.00           H  
HETATM   50  H5  UNL     1       6.211  -0.425   0.103  1.00  0.00           H  
HETATM   51  H6  UNL     1       4.630  -0.277   1.590  1.00  0.00           H  
HETATM   52  H7  UNL     1       4.431  -1.605   0.434  1.00  0.00           H  
HETATM   53  H8  UNL     1       2.282   0.444   1.249  1.00  0.00           H  
HETATM   54  H9  UNL     1       0.350  -2.245  -0.674  1.00  0.00           H  
HETATM   55  H10 UNL     1      -1.767  -2.473   0.746  1.00  0.00           H  
HETATM   56  H11 UNL     1      -1.866  -1.029   1.762  1.00  0.00           H  
HETATM   57  H12 UNL     1      -1.052  -0.886  -1.192  1.00  0.00           H  
HETATM   58  H13 UNL     1      -3.756  -0.845   1.150  1.00  0.00           H  
HETATM   59  H14 UNL     1      -5.558  -1.883   0.652  1.00  0.00           H  
HETATM   60  H15 UNL     1      -5.883  -0.522   1.732  1.00  0.00           H  
HETATM   61  H16 UNL     1      -7.834  -1.687   0.822  1.00  0.00           H  
HETATM   62  H17 UNL     1      -6.213  -0.021  -2.096  1.00  0.00           H  
HETATM   63  H18 UNL     1      -8.698  -0.922  -3.097  1.00  0.00           H  
HETATM   64  H19 UNL     1      -7.151   2.007  -1.447  1.00  0.00           H  
HETATM   65  H20 UNL     1      -9.532   2.180  -2.286  1.00  0.00           H  
HETATM   66  H21 UNL     1      -9.755   0.668  -0.606  1.00  0.00           H  
HETATM   67  H22 UNL     1      -8.654   2.726   0.853  1.00  0.00           H  
HETATM   68  H23 UNL     1      -8.990   0.127   1.442  1.00  0.00           H  
HETATM   69  H24 UNL     1      -7.402   1.024   2.453  1.00  0.00           H  
HETATM   70  H25 UNL     1      -2.901   1.123   1.939  1.00  0.00           H  
HETATM   71  H26 UNL     1      -4.149   3.018   0.668  1.00  0.00           H  
HETATM   72  H27 UNL     1      -1.960   2.784   0.474  1.00  0.00           H  
HETATM   73  H28 UNL     1      -3.640   2.201  -1.328  1.00  0.00           H  
HETATM   74  H29 UNL     1      -0.662   0.866   1.061  1.00  0.00           H  
HETATM   75  H30 UNL     1      -0.574   1.569  -1.649  1.00  0.00           H  
HETATM   76  H31 UNL     1       0.961  -4.092   0.847  1.00  0.00           H  
HETATM   77  H32 UNL     1       2.064  -3.920  -0.997  1.00  0.00           H  
HETATM   78  H33 UNL     1       1.971  -3.383   2.907  1.00  0.00           H  
HETATM   79  H34 UNL     1       3.910  -4.074   2.501  1.00  0.00           H  
HETATM   80  H35 UNL     1       1.560  -1.044   2.880  1.00  0.00           H  
HETATM   81  H36 UNL     1       3.492  -0.234   3.434  1.00  0.00           H  
HETATM   82  H37 UNL     1       5.608  -1.280  -2.066  1.00  0.00           H  
HETATM   83  H38 UNL     1       6.283   1.206  -3.241  1.00  0.00           H  
HETATM   84  H39 UNL     1       7.844  -1.475  -2.185  1.00  0.00           H  
HETATM   85  H40 UNL     1       7.578  -0.307  -4.014  1.00  0.00           H  
HETATM   86  H41 UNL     1       8.238  -0.583  -0.038  1.00  0.00           H  
HETATM   87  H42 UNL     1       9.670   1.231  -1.676  1.00  0.00           H  
CONECT    1    2   46
CONECT    2    3   47   48
CONECT    3    4   44   49
CONECT    4    5
CONECT    5    6   40   50
CONECT    6    7
CONECT    7    8   51   52
CONECT    8    9   38   53
CONECT    9   10
CONECT   10   11   34   54
CONECT   11   12
CONECT   12   13   55   56
CONECT   13   14   32   57
CONECT   14   15
CONECT   15   16   28   58
CONECT   16   17
CONECT   17   18   59   60
CONECT   18   19   26   61
CONECT   19   20
CONECT   20   21   22   62
CONECT   21   63
CONECT   22   23   24   64
CONECT   23   65
CONECT   24   25   26   66
CONECT   25   67
CONECT   26   27   68
CONECT   27   69
CONECT   28   29   30   70
CONECT   29   71
CONECT   30   31   32   72
CONECT   31   73
CONECT   32   33   74
CONECT   33   75
CONECT   34   35   36   76
CONECT   35   77
CONECT   36   37   38   78
CONECT   37   79
CONECT   38   39   80
CONECT   39   81
CONECT   40   41   42   82
CONECT   41   83
CONECT   42   43   44   84
CONECT   43   85
CONECT   44   45   86
CONECT   45   87
END

HMDB0303021
     RDKit          3D
Verbascotetrose
 87 90  0  0  0  0  0  0  0  0999 V2000
    9.4656    1.4982    1.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0863    1.5564    1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6797    1.4422   -0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2943    1.5130   -0.3880 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7134    0.2688   -0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3646    0.2508   -0.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0709   -0.5765    0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906   -0.5972    1.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8228   -1.0318   -0.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703   -1.9789    0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0117   -1.5138    1.2180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3290   -1.4492    0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499   -0.5563   -0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9640   -0.5177   -0.6651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7740   -0.0806    0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1132    0.0261   -0.0449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9296   -0.8365    0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3773   -0.8036    0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5979   -1.1123   -1.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2988   -0.1063   -1.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8152   -0.4928   -3.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9420    1.2186   -1.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7304    1.7059   -2.6535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7861    1.1609   -0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0845    2.4692    0.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1334    0.3939    0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2828    1.1890    1.5037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3565    1.2518    0.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3941    2.1509    1.0790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2557    1.8264    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790    2.0224   -1.2592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1118    0.8402    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125    1.2391   -0.8457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6247   -3.2125    0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5612   -3.5123   -0.2420 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3806   -2.8853    2.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7251   -3.3071    1.9177 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208   -1.4033    2.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5550   -1.1729    3.0920 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0518   -0.2612   -1.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5860    0.5568   -3.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5424   -0.3895   -2.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9889    0.2175   -3.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2071    0.1316   -0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5625    0.3647   -1.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9405    2.2274    0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6605    0.7057    1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6922    2.4717    1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1853    2.2636   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2112   -0.4247    0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₄H₄₂O₂₁

Average Molecular Weight

666.5777

Monoisotopic Molecular Weight

666.221858406

IUPAC Name

6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol

Traditional Name

6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol

CAS Registry Number

Not Available

SMILES

OCC1OC(OCC2OC(OCC3OC(OCC4OC(O)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C24H42O21/c25-1-5-9(26)14(31)18(35)22(43-5)40-3-7-11(28)16(33)20(37)24(45-7)41-4-8-12(29)15(32)19(36)23(44-8)39-2-6-10(27)13(30)17(34)21(38)42-6/h5-38H,1-4H2

InChI Key

DFKPJBWUFOESDV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
O-glycosyl compound
Glycosyl compound
Oxane
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0303021)

Food

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.7	ALOGPS
logP	-8.2	ChemAxon
logS	-0.36	ALOGPS
pKa (Strongest Acidic)	11.19	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	347.83 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	133.16 m³·mol⁻¹	ChemAxon
Polarizability	62.84 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	239.571	32859911
AllCCS	[M+H-H2O]+	239.021	32859911
AllCCS	[M+Na]+	240.163	32859911
AllCCS	[M+NH4]+	240.037	32859911
AllCCS	[M-H]-	226.367	32859911
AllCCS	[M+Na-2H]-	227.693	32859911
AllCCS	[M+HCOO]-	229.305	32859911
DeepCCS	[M+H]+	223.903	30932474
DeepCCS	[M-H]-	221.508	30932474
DeepCCS	[M-2H]-	254.451	30932474
DeepCCS	[M+Na]+	229.816	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verbascotetrose 10V, Positive-QTOF	splash10-0002-0202109000-ab919d7a3bbe62f0fb18	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verbascotetrose 20V, Positive-QTOF	splash10-01r2-0905215000-2795421ac466a3c60357	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verbascotetrose 40V, Positive-QTOF	splash10-06tb-2903135000-c234c5c28ad0d13f251d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verbascotetrose 10V, Negative-QTOF	splash10-014j-2322229000-af3fcb8e0c6caa91cb1c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verbascotetrose 20V, Negative-QTOF	splash10-01vk-5925338000-86b4d068844b9c0d5389	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verbascotetrose 40V, Negative-QTOF	splash10-004l-9744231000-24a106307e4b8bdd3758	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verbascotetrose 10V, Positive-QTOF	splash10-014j-0101019000-04cd2107d1de7c33534f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verbascotetrose 20V, Positive-QTOF	splash10-0002-1903157000-7426a87b1392a987962c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verbascotetrose 40V, Positive-QTOF	splash10-06r2-7934130000-f04a42ffc1d5a09c8e7e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verbascotetrose 10V, Negative-QTOF	splash10-014i-0000029000-793ea44a0d14f4fb7095	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verbascotetrose 20V, Negative-QTOF	splash10-0a4i-8011198000-a98deab01ae8b42bda10	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verbascotetrose 40V, Negative-QTOF	splash10-0006-9201020000-53b6369df41913e58906	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB007314

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13938911

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Verbascotetrose (HMDB0303021)

MOL for HMDB0303021 (Verbascotetrose)

3D MOL for HMDB0303021 (Verbascotetrose)

3D SDF for HMDB0303021 (Verbascotetrose)

3D-SDF for HMDB0303021 (Verbascotetrose)

PDB for HMDB0303021 (Verbascotetrose)

3D PDB for HMDB0303021 (Verbascotetrose)

SMILES for HMDB0303021 (Verbascotetrose)

INCHI for HMDB0303021 (Verbascotetrose)

Structure for HMDB0303021 (Verbascotetrose)

3D Structure for HMDB0303021 (Verbascotetrose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra